(3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane

C24H24Br4O4 — CID 11125349

IUPAC(3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESCOC12[C@H]3[C@H]4[C@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(OC)[C@@H]8[C@@H]9[C@@H]%10[C@H](C1(Br)[C@H]9[C@@]34Br)[C@](Br)([C@@H]52)[C@@]6(OC)[C@@H]%10C87Br
InChIInChI=1S/C24H24Br4O4/c1-29-21-13-7-8-14(21)19(27)10-6-5-9(17(10,21)25)18(13,26)22(30-2)11(5)20(28)12(6)23(19,31-3)16(8)24(20,32-4)15(7)22/h5-16H,1-4H3/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16-,17?,18+,19-,20?,21?,22-,23+,24?/m1/s1
InChIKeyVHMMNVHIUSFDQZ-SALVCPRKSA-N
MW696.07 g/mol
LogP3.61
Rot. Bonds4

About (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane

(3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (PubChem CID 11125349) has the molecular formula C24H24Br4O4 and a molecular weight of 696.07 g/mol. Its IUPAC name is (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.

Molecular Properties

Compound Name(3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
PubChem CID11125349
Molecular FormulaC24H24Br4O4
Molecular Weight696.07 g/mol
Exact Mass691.84
IUPAC Name(3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESCOC12[C@H]3[C@H]4[C@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(OC)[C@@H]8[C@@H]9[C@@H]%10[C@H](C1(Br)[C@H]9[C@@]34Br)[C@](Br)([C@@H]52)[C@@]6(OC)[C@@H]%10C87Br
InChIInChI=1S/C24H24Br4O4/c1-29-21-13-7-8-14(21)19(27)10-6-5-9(17(10,21)25)18(13,26)22(30-2)11(5)20(28)12(6)23(19,31-3)16(8)24(20,32-4)15(7)22/h5-16H,1-4H3/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16-,17?,18+,19-,20?,21?,22-,23+,24?/m1/s1
InChIKeyVHMMNVHIUSFDQZ-SALVCPRKSA-N
XLogP3.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.07
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The IUPAC name of (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (CID 11125349) is (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.
What is the SMILES notation for (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The canonical SMILES for (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is COC12[C@H]3[C@H]4[C@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(OC)[C@@H]8[C@@H]9[C@@H]%10[C@H](C1(Br)[C@H]9[C@@]34Br)[C@](Br)([C@@H]52)[C@@]6(OC)[C@@H]%10C87Br.
What is the InChIKey of (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The InChIKey is VHMMNVHIUSFDQZ-SALVCPRKSA-N. The full InChI is InChI=1S/C24H24Br4O4/c1-29-21-13-7-8-14(21)19(27)10-6-5-9(17(10,21)25)18(13,26)22(30-2)11(5)20(28)12(6)23(19,31-3)16(8)24(20,32-4)15(7)22/h5-16H,1-4H3/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16-,17?,18+,19-,20?,21?,22-,23+,24?/m1/s1.
What are the key properties of (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
(3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane has a molecular weight of 696.07 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,18R,19S,20S)-1,4,10,17-tetrabromo-2,5,14,16-tetramethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is sourced from PubChem (CID 11125349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).